(3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C29H26F3N5O4S — CID 146502209

About (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 146502209) has the molecular formula C29H26F3N5O4S and a molecular weight of 597.62 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 146502209
• Molecular Formula: C29H26F3N5O4S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.17
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)CC1
• InChI: InChI=1S/C29H26F3N5O4S/c30-19-7-12-37(16-19)42(40,41)35-25-6-5-24(31)26(27(25)32)28(39)23-15-34-29-22(23)13-18(14-33-29)17-1-3-20(4-2-17)36-10-8-21(38)9-11-36/h1-6,13-15,19,35H,7-12,16H2,(H,33,34)/t19-/m1/s1
• InChIKey: PANFSSMMVKRERK-LJQANCHMSA-N
• XLogP: 4.61
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 146502209) is (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)CC1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is PANFSSMMVKRERK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26F3N5O4S/c30-19-7-12-37(16-19)42(40,41)35-25-6-5-24(31)26(27(25)32)28(39)23-15-34-29-22(23)13-18(14-33-29)17-1-3-20(4-2-17)36-10-8-21(38)9-11-36/h1-6,13-15,19,35H,7-12,16H2,(H,33,34)/t19-/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 597.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 146502209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).